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Tb2Nd2HoPd2

Alexandria ALEX

Alex-ID: agm017807634 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd2HoPd2
Alex-ID
agm017807634
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.88
ų
Cell a
6.6108
Å
Cell b
6.6108
Å
Cell c
9.1859
Å
α angle
63.60
°
β angle
116.40
°
γ angle
147.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2HoPd2
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Ho
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.5096
eV/atom
Corrected total energy
-37.3410
eV
Raw total energy
-37.3410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9633
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_489_spg2

Decomposition

Tb3Pd TbPd Nd HoPd

Computed at

2025-06-26 07:02:29

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017807634).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017807634
data_agm017807634
_cell_length_a     6.61077
_cell_length_b     6.61077
_cell_length_c     9.18594
_cell_angle_alpha  63.59830
_cell_angle_beta   116.40170
_cell_angle_gamma  147.16348
_cell_volume       192.87982
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.11539 0.88461 0.44204 1.00000
  Tb2 Tb 0.88461 0.11539 0.55796 1.00000
  Nd1 Nd 0.34520 0.65480 0.18575 1.00000
  Nd2 Nd 0.65480 0.34520 0.81425 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66375 0.33625 0.23662 1.00000
  Pd2 Pd 0.33625 0.66375 0.76338 1.00000
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